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- PDB-4qzz: yCP in complex with Omuralide -

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Basic information

Entry
Database: PDB / ID: 4qzz
TitleyCP in complex with Omuralide
Components
  • (Proteasome subunit alpha type- ...) x 6
  • (Proteasome subunit beta type- ...) x 7
  • Probable proteasome subunit alpha type-7
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Cancer / Proteasome / Bortezomib / Drug Resistance / Binding Analysis / HYDROLASE-HYDROLASE INHIBITOR complex
Function / homology
Function and homology information


proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of PTEN stability and activity / KEAP1-NFE2L2 pathway / CDK-mediated phosphorylation and removal of Cdc6 / Neddylation ...proteasome core complex assembly / nuclear outer membrane-endoplasmic reticulum membrane network / Cross-presentation of soluble exogenous antigens (endosomes) / TNFR2 non-canonical NF-kB pathway / proteasomal ubiquitin-independent protein catabolic process / Ubiquitin Mediated Degradation of Phosphorylated Cdc25A / Regulation of PTEN stability and activity / KEAP1-NFE2L2 pathway / CDK-mediated phosphorylation and removal of Cdc6 / Neddylation / FBXL7 down-regulates AURKA during mitotic entry and in early mitosis / Orc1 removal from chromatin / MAPK6/MAPK4 signaling / proteasome storage granule / Antigen processing: Ubiquitination & Proteasome degradation / endopeptidase activator activity / proteasome assembly / proteasome endopeptidase complex / proteasome core complex, beta-subunit complex / proteasome core complex, alpha-subunit complex / Ub-specific processing proteases / threonine-type endopeptidase activity / Neutrophil degranulation / proteasome complex / peroxisome / proteasome-mediated ubiquitin-dependent protein catabolic process / endopeptidase activity / mRNA binding / endoplasmic reticulum membrane / mitochondrion / nucleus / cytosol
Similarity search - Function
Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. ...Aminohydrolase, N-terminal nucleophile (Ntn) domain / Glutamine Phosphoribosylpyrophosphate, subunit 1, domain 1 / Proteasome beta subunit, C-terminal / Proteasome beta subunits C terminal / Proteasome subunit beta 4 / Proteasome subunit beta 2 / Proteasome beta 3 subunit / Proteasome subunit alpha6 / Proteasome subunit alpha5 / Proteasome beta-type subunits signature. / Peptidase T1A, proteasome beta-subunit / Proteasome beta-type subunit, conserved site / Proteasome subunit A N-terminal signature / Proteasome alpha-type subunits signature. / Proteasome alpha-subunit, N-terminal domain / Proteasome subunit A N-terminal signature Add an annotation / : / Proteasome alpha-type subunit / Proteasome alpha-type subunit profile. / Proteasome B-type subunit / Proteasome beta-type subunit profile. / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / 4-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Omuralide, open form / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 / Proteasome subunit beta type-3 / Proteasome subunit beta type-5 ...Omuralide, open form / Probable proteasome subunit alpha type-7 / Proteasome subunit alpha type-1 / Proteasome subunit beta type-4 / Proteasome subunit alpha type-3 / Proteasome subunit alpha type-2 / Proteasome subunit beta type-6 / Proteasome subunit beta type-2 / Proteasome subunit beta type-3 / Proteasome subunit beta type-5 / Proteasome subunit beta type-7 / Proteasome subunit alpha type-5 / Proteasome subunit beta type-1 / Proteasome subunit alpha type-6 / Proteasome subunit alpha type-4
Similarity search - Component
Biological speciesSaccharomyces cerevisiae (brewer's yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.9 Å
AuthorsHuber, E.M. / Heinemeyer, W. / Groll, M.
CitationJournal: Structure / Year: 2015
Title: Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and ONX 0914.
Authors: Huber, E.M. / Heinemeyer, W. / Groll, M.
History
DepositionJul 29, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 4, 2015Provider: repository / Type: Initial release
Revision 1.1Feb 18, 2015Group: Database references
Revision 1.2Sep 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Proteasome subunit alpha type-2
B: Proteasome subunit alpha type-3
C: Proteasome subunit alpha type-4
D: Proteasome subunit alpha type-5
E: Proteasome subunit alpha type-6
F: Probable proteasome subunit alpha type-7
G: Proteasome subunit alpha type-1
H: Proteasome subunit beta type-2
I: Proteasome subunit beta type-3
J: Proteasome subunit beta type-4
K: Proteasome subunit beta type-5
L: Proteasome subunit beta type-6
M: Proteasome subunit beta type-7
N: Proteasome subunit beta type-1
O: Proteasome subunit alpha type-2
P: Proteasome subunit alpha type-3
Q: Proteasome subunit alpha type-4
R: Proteasome subunit alpha type-5
S: Proteasome subunit alpha type-6
T: Probable proteasome subunit alpha type-7
U: Proteasome subunit alpha type-1
V: Proteasome subunit beta type-2
W: Proteasome subunit beta type-3
X: Proteasome subunit beta type-4
Y: Proteasome subunit beta type-5
Z: Proteasome subunit beta type-6
a: Proteasome subunit beta type-7
b: Proteasome subunit beta type-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)732,65445
Polymers731,05128
Non-polymers1,60317
Water5,927329
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area120460 Å2
ΔGint-485 kcal/mol
Surface area213560 Å2
MethodPISA
Unit cell
Length a, b, c (Å)135.960, 301.960, 145.050
Angle α, β, γ (deg.)90.00, 113.14, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(-0.999637, -0.00076, 0.026923), (-0.003895, -0.985016, -0.172422), (0.02665, -0.172464, 0.984655)68.05135, -289.34412, -26.1257
DetailsAU contains one biological assembly.

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Components

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Proteasome subunit alpha type- ... , 6 types, 12 molecules AOBPCQDRESGU

#1: Protein Proteasome subunit alpha type-2


Mass: 27191.828 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23639, proteasome endopeptidase complex
#2: Protein Proteasome subunit alpha type-3


Mass: 28748.230 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23638, proteasome endopeptidase complex
#3: Protein Proteasome subunit alpha type-4


Mass: 28478.111 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40303, proteasome endopeptidase complex
#4: Protein Proteasome subunit alpha type-5


Mass: 28649.086 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P32379, proteasome endopeptidase complex
#5: Protein Proteasome subunit alpha type-6


Mass: 25634.000 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P40302, proteasome endopeptidase complex
#7: Protein Proteasome subunit alpha type-1


Mass: 28033.830 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21243, proteasome endopeptidase complex

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Protein , 1 types, 2 molecules FT

#6: Protein Probable proteasome subunit alpha type-7


Mass: 31575.068 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P21242, proteasome endopeptidase complex

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Proteasome subunit beta type- ... , 7 types, 14 molecules HVIWJXKYLZMaNb

#8: Protein Proteasome subunit beta type-2


Mass: 25114.459 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P25043, proteasome endopeptidase complex
#9: Protein Proteasome subunit beta type-3


Mass: 22627.842 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P25451, proteasome endopeptidase complex
#10: Protein Proteasome subunit beta type-4


Mass: 22545.676 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P22141, proteasome endopeptidase complex
#11: Protein Proteasome subunit beta type-5


Mass: 23325.248 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae (brewer's yeast)
Strain: ATCC 204508 / S288c / Gene: PRE2, DOA3, PRG1, YPR103W, P8283.10 / Production host: SACCHAROMYCES CEREVISIAE (brewer's yeast) / Strain (production host): 4932
References: UniProt: P30656, proteasome endopeptidase complex
#12: Protein Proteasome subunit beta type-6


Mass: 24883.928 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P23724, proteasome endopeptidase complex
#13: Protein Proteasome subunit beta type-7


Mass: 27200.893 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P30657, proteasome endopeptidase complex
#14: Protein Proteasome subunit beta type-1


Mass: 21517.186 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Saccharomyces cerevisiae (brewer's yeast) / Strain: ATCC 204508 / S288c
References: UniProt: P38624, proteasome endopeptidase complex

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Non-polymers , 4 types, 346 molecules

#15: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#16: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#17: Chemical
ChemComp-SLA / Omuralide, open form / (2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-oxopyrrolidine-2-carbaldehyde


Mass: 215.246 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H17NO4
#18: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 329 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.67 Å3/Da / Density % sol: 66.52 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.8
Details: 20 MM MGAC2, 13% MPD, PH 6.8, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Nov 30, 2013
RadiationMonochromator: LN2 COOLED FIXED-EXIT. SI(111) MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.9→30 Å / Num. all: 237133 / Num. obs: 214131 / % possible obs: 90.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Rmerge(I) obs: 0.089 / Net I/σ(I): 12.6
Reflection shellResolution: 2.9→3 Å / Rmerge(I) obs: 0.543 / Mean I/σ(I) obs: 2.5 / % possible all: 92.7

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Processing

Software
NameClassification
XDSdata scaling
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
REFMACphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1RYP

1ryp


Resolution: 2.9→15 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.928 / SU B: 27.976 / SU ML: 0.224 / Cross valid method: THROUGHOUT / ESU R Free: 0.314 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20786 10707 5 %RANDOM
Rwork0.1791 ---
all0.183 214131 --
obs0.18053 203424 90.43 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 57.943 Å2
Baniso -1Baniso -2Baniso -3
1-3.16 Å20 Å2-0.64 Å2
2---4.86 Å2-0 Å2
3---1.44 Å2
Refinement stepCycle: LAST / Resolution: 2.9→15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms49366 0 101 329 49796
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0040.01950370
X-RAY DIFFRACTIONr_bond_other_d0.0010.0248142
X-RAY DIFFRACTIONr_angle_refined_deg0.8421.96568166
X-RAY DIFFRACTIONr_angle_other_deg0.7843.001110846
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.97156314
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.96124.4232252
X-RAY DIFFRACTIONr_dihedral_angle_3_deg13.766158752
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.81615284
X-RAY DIFFRACTIONr_chiral_restr0.0480.27692
X-RAY DIFFRACTIONr_gen_planes_refined0.0020.0257162
X-RAY DIFFRACTIONr_gen_planes_other0.0010.0211274
X-RAY DIFFRACTIONr_mcbond_it2.0884.90125346
X-RAY DIFFRACTIONr_mcbond_other2.0884.90125345
X-RAY DIFFRACTIONr_mcangle_it2.7757.33731630
X-RAY DIFFRACTIONr_mcangle_other2.7757.33731631
X-RAY DIFFRACTIONr_scbond_it2.1165.28725024
X-RAY DIFFRACTIONr_scbond_other2.1165.28725024
X-RAY DIFFRACTIONr_scangle_other2.637.77836536
X-RAY DIFFRACTIONr_long_range_B_refined3.29938.22853923
X-RAY DIFFRACTIONr_long_range_B_other3.28638.23153895
X-RAY DIFFRACTIONr_rigid_bond_restr0.8398512
X-RAY DIFFRACTIONr_sphericity_free26.2975213
X-RAY DIFFRACTIONr_sphericity_bonded14.245597735
LS refinement shellResolution: 2.9→2.972 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.376 780 -
Rwork0.303 14813 -
obs--92.64 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.00430.003-0.00180.0047-0.00140.0024-0.0020.0165-0.00740.01290.0088-0.0134-0.0064-0.0094-0.00670.1032-0.0133-0.00260.0704-0.00280.104166.687-91.73545.925
20.00260.0005-0.00040.00160.00190.0033-0.0139-0.0088-0.0025-0.0051-0.00190.0110.003-0.00140.01590.0988-0.00620.00660.07920.00510.099959.382-87.54416.304
30.01560.0140.01240.01570.00890.0155-0.0013-0.01310.0052-0.00690.00390.01670.0012-0.0079-0.00260.11510.0031-0.00720.07790.00780.101532.203-87.2150.999
40.0279-0.00240.02030.0150.01090.0365-0.0055-0.02180.0077-0.0218-0.00520.0295-0.0169-0.01480.01070.0660.0295-0.01710.04120.01320.10632.94-90.08613.46
50.00070.000900.00260.00060.0007-0.00640.0005-0.0009-0.00680.0060.010.00150.00690.00030.06850.01460.00980.0725-0.00040.1132-3.365-94.55845.431
60.01640.00140.00780.0014-0.00090.0108-0.009-0.0010.00730.0036-0.0067-0.00130.01050.01330.01570.09380.00850.02750.0634-0.01830.086715.011-95.09469.575
70.015-0.00750.00130.0048-0.00040.00030.00170.02610.00840.0111-0.0077-0.00820.00410.00180.0060.1207-0.0037-0.00050.0571-0.01670.088847.407-93.23170.959
80.0077-0.0088-0.01350.02960.01210.02520.00450.00920.00220.0353-0.0091-0.0111-0.0145-0.01010.00460.0866-0.0036-0.00980.0819-0.00280.103867.729-129.27247.379
90.0060.00270.01940.00370.01370.0729-0.0013-0.01220.0033-0.00450.0052-0.0079-0.0211-0.0231-0.00390.0992-0.00950.00940.07030.00010.103968.463-127.03720.834
100.0227-0.029-0.00740.0850.01880.00550.0186-0.01840.0125-0.0163-0.00940.0145-0.0021-0.0058-0.00920.1107-0.00460.00210.0740.00680.074344.786-126.469-0.657
110.0056-0.0180.00470.0666-0.02090.01750.0099-0.0071-0.0062-0.0070.01120.0065-0.00560.0088-0.02110.10080.0117-0.02310.0640.01550.10511.064-131.0142.492
120.00120-0.00290.0069-0.00190.00790.0003-0.00890.00230.01710.0060.0167-0.01240.0197-0.00640.08920.005-0.00930.0740.00330.1074-4.284-134.67328.256
130.0060.00680.0030.01240.00350.00290.01050.01130.01230.0244-0.00470.01040.0040.0108-0.00570.10370.00250.0120.0832-0.00290.09837.946-138.0660.074
140.0133-0.0256-0.00680.07120.01590.00920.01720.00870.0060.0103-0.018-0.00850.00060.01320.00080.123-0.0038-0.00550.0777-0.00510.093839.893-134.03870.515
150.0321-0.009-0.01770.00380.00420.0134-0.00570.01440.0035-0.00910.0007-0.00050.01540.00250.0050.1102-0.0115-0.01310.07060.00810.1082.515-207.07536.838
160.0118-0.00160.01110.0005-0.00190.0142-0.01060.0025-0.00540.00430.0025-0.0033-0.0001-0.00160.00810.117-0.0009-0.02790.0749-0.00530.119.052-206.0866.782
170.007-0.00070.00930.0019-0.00010.04460.0208-0.0138-0.0066-0.01540.01120.0038-0.00350.0039-0.0320.12370.0173-0.02450.0571-0.02430.05936.224-203.982-9.01
180.0069-0.0110.00170.0219-0.00590.00290.0063-0.00710.0203-0.0342-0.003-0.02770.01550.0058-0.00330.08390.02790.01320.0303-0.0320.06565.651-203.1873.394
190.02220.021-0.00270.0231-0.00230.00080.0103-0.00780.00920.0135-0.0048-0.0089-0.004-0.0031-0.00550.07050.0404-0.00940.0517-0.01540.107172.606-204.09735.302
200.00820.00590.00120.00440.00130.00180.0136-0.0102-0.01840.0065-0.0101-0.0117-0.0004-0.0085-0.00350.11170.0156-0.04070.04890.01880.096954.722-207.74459.537
210.00060.0008-0.00010.0019-0.00090.0010.00360.00350.00540.0033-0.00090.0121-0.00490.0064-0.00270.1327-0.0042-0.01430.07140.01150.091822.381-210.01461.201
220.00650.00110.010.0522-0.01070.03010.0132-0.01060.00250.0295-0.00370.01080.020.0074-0.00950.0826-0.0087-0.00340.07470.00210.09481.651-170.34144.607
230.00370.0081-0.0090.0189-0.02190.0289-0.00030.00250.0003-0.00870.00310.01030.00140.0146-0.00280.1143-0.0033-0.02390.07340.00170.11850.377-168.04818.015
240.0037-0.0011-0.00190.00680.00450.0040.0091-0.01260.001-0.0136-0.00410.0029-0.00580.0081-0.0050.12280.0029-0.02080.07620.00250.096923.604-164.932-3.757
250.0019-0.00770.00540.0454-0.03010.02030.0083-0.0061-0.0007-0.0260.00730.0260.017-0.0076-0.01560.09830.00770.02570.0641-0.02140.058257.398-160.952-0.518
260.01180.0361-0.00360.1117-0.01070.00630.00480.0004-0.00140.0057-0.0034-0.010.0111-0.0152-0.00140.09750.0103-0.00530.0796-0.01040.108873.247-161.68825.168
270.0086-0.01970.00390.0533-0.01290.00590.00560.006-0.00780.007-0.00130.003-0.0012-0.0142-0.00430.11930.0052-0.01870.0765-0.00320.105661.693-163.7657.334
280.00740.0150.0040.03310.00910.00260.01010.0036-0.00620.0132-0.0056-0.01530.0011-0.0024-0.00460.1269-0.0027-0.00590.07960.00470.093129.973-169.56367.632
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 250
2X-RAY DIFFRACTION1A301 - 308
3X-RAY DIFFRACTION2B1 - 244
4X-RAY DIFFRACTION2B301 - 310
5X-RAY DIFFRACTION3C1 - 240
6X-RAY DIFFRACTION3C301 - 310
7X-RAY DIFFRACTION4D1 - 242
8X-RAY DIFFRACTION4D301 - 307
9X-RAY DIFFRACTION5E3 - 233
10X-RAY DIFFRACTION5E301 - 306
11X-RAY DIFFRACTION6F2 - 244
12X-RAY DIFFRACTION6F301 - 314
13X-RAY DIFFRACTION7G2 - 242
14X-RAY DIFFRACTION7G301 - 302
15X-RAY DIFFRACTION7G401 - 411
16X-RAY DIFFRACTION8H1 - 226
17X-RAY DIFFRACTION8H301
18X-RAY DIFFRACTION8H401 - 419
19X-RAY DIFFRACTION9I1 - 204
20X-RAY DIFFRACTION9I301 - 308
21X-RAY DIFFRACTION10J1 - 195
22X-RAY DIFFRACTION10J201
23X-RAY DIFFRACTION10J301 - 315
24X-RAY DIFFRACTION11K1 - 212
25X-RAY DIFFRACTION11K301 - 302
26X-RAY DIFFRACTION11K401 - 418
27X-RAY DIFFRACTION12L1 - 222
28X-RAY DIFFRACTION12L301 - 323
29X-RAY DIFFRACTION13M1 - 233
30X-RAY DIFFRACTION13M301 - 314
31X-RAY DIFFRACTION14N1 - 196
32X-RAY DIFFRACTION14N201 - 203
33X-RAY DIFFRACTION14N301 - 310
34X-RAY DIFFRACTION15O1 - 250
35X-RAY DIFFRACTION15O301 - 310
36X-RAY DIFFRACTION16P1 - 244
37X-RAY DIFFRACTION16P301 - 307
38X-RAY DIFFRACTION17Q1 - 240
39X-RAY DIFFRACTION17Q301 - 310
40X-RAY DIFFRACTION18R1 - 242
41X-RAY DIFFRACTION18R301 - 307
42X-RAY DIFFRACTION19S3 - 233
43X-RAY DIFFRACTION19S301 - 307
44X-RAY DIFFRACTION20T2 - 244
45X-RAY DIFFRACTION20T301 - 318
46X-RAY DIFFRACTION21U2 - 242
47X-RAY DIFFRACTION21U301
48X-RAY DIFFRACTION21U401 - 408
49X-RAY DIFFRACTION22V1 - 226
50X-RAY DIFFRACTION22V301 - 302
51X-RAY DIFFRACTION22V401 - 409
52X-RAY DIFFRACTION23W1 - 204
53X-RAY DIFFRACTION23W301 - 309
54X-RAY DIFFRACTION24X1 - 195
55X-RAY DIFFRACTION24X201 - 218
56X-RAY DIFFRACTION25Y1 - 212
57X-RAY DIFFRACTION25Y301 - 302
58X-RAY DIFFRACTION25Y401 - 409
59X-RAY DIFFRACTION26Z1 - 222
60X-RAY DIFFRACTION26Z301
61X-RAY DIFFRACTION26Z401 - 418
62X-RAY DIFFRACTION27a1 - 233
63X-RAY DIFFRACTION27a301 - 319
64X-RAY DIFFRACTION28b1 - 196
65X-RAY DIFFRACTION28b201 - 202
66X-RAY DIFFRACTION28b301 - 307

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